Geometry & MOs

Info

ID:	360414
PubChem CID:	127301059
Reduced:	ClO2N4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	385.186238
ΔH_f, kcal/mol:	-41.43
Dipole, Da:	4.29
IP(EA), eV:	-8.86(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-8-[3-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-7H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CN(N=C1)C2CCCN(C2)C(=O)C3CCN(C3=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations